4,4,4-trifluoro-N-[4-fluoro-3-(N'-hydroxycarbamimidoyl)phenyl]butanamide

C11H11F4N3O2 — CID 77099519

IUPAC4,4,4-trifluoro-N-[4-fluoro-3-(N'-hydroxycarbamimidoyl)phenyl]butanamide
SMILESNC(=NO)c1cc(NC(=O)CCC(F)(F)F)ccc1F
InChIInChI=1S/C11H11F4N3O2/c12-8-2-1-6(5-7(8)10(16)18-20)17-9(19)3-4-11(13,14)15/h1-2,5,20H,3-4H2,(H2,16,18)(H,17,19)
InChIKeyIAROHAJONJUVSZ-UHFFFAOYSA-N
MW293.22 g/mol
LogP2.20
Rot. Bonds4

About 4,4,4-trifluoro-N-[4-fluoro-3-(N'-hydroxycarbamimidoyl)phenyl]butanamide

4,4,4-trifluoro-N-[4-fluoro-3-(N'-hydroxycarbamimidoyl)phenyl]butanamide (PubChem CID 77099519) has the molecular formula C11H11F4N3O2 and a molecular weight of 293.22 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[4-fluoro-3-(N'-hydroxycarbamimidoyl)phenyl]butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[4-fluoro-3-(N'-hydroxycarbamimidoyl)phenyl]butanamide
PubChem CID77099519
Molecular FormulaC11H11F4N3O2
Molecular Weight293.22 g/mol
Exact Mass293.08
IUPAC Name4,4,4-trifluoro-N-[4-fluoro-3-(N'-hydroxycarbamimidoyl)phenyl]butanamide
SMILESNC(=NO)c1cc(NC(=O)CCC(F)(F)F)ccc1F
InChIInChI=1S/C11H11F4N3O2/c12-8-2-1-6(5-7(8)10(16)18-20)17-9(19)3-4-11(13,14)15/h1-2,5,20H,3-4H2,(H2,16,18)(H,17,19)
InChIKeyIAROHAJONJUVSZ-UHFFFAOYSA-N
XLogP2.20
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.22
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylpropanamide
CID 62317574
N-[4-fluoro-3-(N'-hydroxycarbamimidoyl)phenyl]-2-thiophen-2-ylacetamide
CID 76939500
2-ethyl-N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]butanamide
CID 55057495
5-(4-aminobutanoylamino)-2-fluorobenzamide
CID 43706573
4-fluoro-N-[4-fluoro-3-(N'-hydroxycarbamimidoyl)phenyl]benzamide
CID 76939474
1-[4-fluoro-3-(N'-hydroxycarbamimidoyl)phenyl]-3-propylurea
CID 76939353
N-(4-chlorophenyl)-4,4,4-trifluorobutanamide
CID 155941225
propan-2-yl N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate
CID 62315641
N-(3-carbamothioyl-4-fluorophenyl)pentanamide
CID 62316646
2-fluoro-N'-hydroxy-5-(sulfamoylamino)benzenecarboximidamide
CID 114959563
3-ethyl-N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide
CID 79975885
N-[4-fluoro-3-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridazine-4-carboxamide
CID 136905916

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[4-fluoro-3-(N'-hydroxycarbamimidoyl)phenyl]butanamide?
The IUPAC name of 4,4,4-trifluoro-N-[4-fluoro-3-(N'-hydroxycarbamimidoyl)phenyl]butanamide (CID 77099519) is 4,4,4-trifluoro-N-[4-fluoro-3-(N'-hydroxycarbamimidoyl)phenyl]butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[4-fluoro-3-(N'-hydroxycarbamimidoyl)phenyl]butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-[4-fluoro-3-(N'-hydroxycarbamimidoyl)phenyl]butanamide is NC(=NO)c1cc(NC(=O)CCC(F)(F)F)ccc1F.
What is the InChIKey of 4,4,4-trifluoro-N-[4-fluoro-3-(N'-hydroxycarbamimidoyl)phenyl]butanamide?
The InChIKey is IAROHAJONJUVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4N3O2/c12-8-2-1-6(5-7(8)10(16)18-20)17-9(19)3-4-11(13,14)15/h1-2,5,20H,3-4H2,(H2,16,18)(H,17,19).
What are the key properties of 4,4,4-trifluoro-N-[4-fluoro-3-(N'-hydroxycarbamimidoyl)phenyl]butanamide?
4,4,4-trifluoro-N-[4-fluoro-3-(N'-hydroxycarbamimidoyl)phenyl]butanamide has a molecular weight of 293.22 g/mol, XLogP of 2.20, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[4-fluoro-3-(N'-hydroxycarbamimidoyl)phenyl]butanamide is sourced from PubChem (CID 77099519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).